[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1-methylpiperazin-2-yl]methanol

• ChemBase编号: 723085
• 分子式: C13H23N5O
• 平均质量: 265.35462
• 单一同位素质量: 265.19026038
• SMILES: c1(nc(nc(c1CC)C)N)N1CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)c1nc(N)nc(c1CC)C
• InChI: InChI=1S/C13H23N5O/c1-4-11-9(2)15-13(14)16-12(11)18-6-5-17(3)10(7-18)8-19/h10,19H,4-8H2,1-3H3,(H2,14,15,16)
• InChIKey: QPGAWJSNYAASJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1-methylpiperazin-2-yl]methanol
• IUPAC传统名: [4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1-methylpiperazin-2-yl]methanol
• 别名: [4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1-methylpiperazin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.070849
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4626727
• LogD (pH = 7.4): 0.23658583
• Log P: 0.90824175
• 摩尔折射率: 78.3571 cm^3
• 极化性: 28.658018 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -0.28
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3